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CAS 1145-04-6 4-BIPHENYLGLYOXAL HYDRATE molecular structure lightbox
CAS RN: 1145-04-6

4-BIPHENYLGLYOXAL HYDRATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250201 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1145-04-6
  • Purity/Analytical Methods: >99.0%
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1145-04-6 / 2,2-dihydroxy-1-(4-phenylphenyl)ethanone

RefChem:1053685 | 1-(1,1'-Biphenyl)-4-yl-2,2-dihydroxyethanone | 4-Biphenylglyoxal hydrate

Standard CAS: 1145-04-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1145-04-6
Multi CAS
Yes
Molecular Formula
C14H12O3
Molecular Weight
228.240000
Exact Mass
228.078644
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C(O)O
InChI
InChI=1S/C14H12O3/c15-13(14(16)17)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14,16-17H
InChIKey
DNYMAUICCMLWCF-UHFFFAOYSA-N
Synonyms
RefChem:1053685 1-(1,1'-Biphenyl)-4-yl-2,2-dihydroxyethanone 4-Biphenylglyoxal hydrate 1-([1,1'-Biphenyl]-4-yl)-2,2-dihydroxyethanone 2,2-dihydroxy-1-(4-phenylphenyl)ethanone

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
64.43
TPSA
57.53

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
2
Consensus LogP
1.83
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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